Commit 4f43ca53 authored by Gregor Michalicek's avatar Gregor Michalicek

Introduce oUnit to files in orbdep, rdmft directories

parent bdbef2ab
......@@ -24,8 +24,10 @@
! dphi(r,l) ... radial derivative of valence wavefunction
!
!----------------------------------------------------------------
USE m_constants
USE m_clebsch
USE m_intgr, ONLY : intgr3
IMPLICIT NONE
INTEGER, INTENT(IN) :: ispecies, number_of_j1, grid_size
......@@ -49,7 +51,7 @@
NULLIFY(f)
IF ( ASSOCIATED(f) ) THEN
WRITE(6,*)'nabla: f association status:',ASSOCIATED(f)
WRITE(oUnit,*)'nabla: f association status:',ASSOCIATED(f)
STOP
ENDIF
......
......@@ -9,6 +9,7 @@ CONTAINS
! USE m_types, ONLY : t_orb,t_orbl,t_orblo
USE m_types
USE m_constants
IMPLICIT NONE
TYPE(t_atoms),INTENT(IN) :: atoms
......@@ -108,9 +109,9 @@ CONTAINS
! The following output was commented out, because the subroutine is now used in parallel.
! Jan. 2019 U.Alekseeva
!
! WRITE (6,FMT=8100) itype, (qmtl(l),l=0,3), qmtt
! WRITE (6,FMT=8100) itype, (qmtlx(l),l=0,3),qmttx
! WRITE (6,FMT=8100) itype, (qmtly(l),l=0,3),qmtty
! WRITE (oUnit,FMT=8100) itype, (qmtl(l),l=0,3), qmtt
! WRITE (oUnit,FMT=8100) itype, (qmtlx(l),l=0,3),qmttx
! WRITE (oUnit,FMT=8100) itype, (qmtly(l),l=0,3),qmtty
!8100 FORMAT (' -->',i2,2x,4f9.5,2x,f9.5)
END SUBROUTINE orbmom2
......
......@@ -176,10 +176,10 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
END DO
highestState(ikpt,jspin) = highestState(ikpt,jspin) + fi%input%rdmftStatesAbove
IF((results%neig(ikpt,jsp)-1).LT.highestState(ikpt,jspin)) THEN
WRITE(6,*) 'Error: Not enough states calculated:'
WRITE(6,*) 'ikpt, jsp: ', ikpt, jsp
WRITE(6,*) 'highestState(ikpt,jspin): ', highestState(ikpt,jspin)
WRITE(6,*) 'results%neig(ikpt,jsp): ', results%neig(ikpt,jsp)
WRITE(oUnit,*) 'Error: Not enough states calculated:'
WRITE(oUnit,*) 'ikpt, jsp: ', ikpt, jsp
WRITE(oUnit,*) 'highestState(ikpt,jspin): ', highestState(ikpt,jspin)
WRITE(oUnit,*) 'results%neig(ikpt,jsp): ', results%neig(ikpt,jsp)
CALL juDFT_error('Not enough states calculated', calledby = 'rdmft')
END IF
DO iBand = highestState(ikpt,jspin)+1, results%neig(ikpt,jsp)
......@@ -189,11 +189,11 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
highestState(ikpt,jspin) = iBand
END DO
IF(highestState(ikpt,jspin).EQ.results%neig(ikpt,jsp)) THEN
WRITE(6,*) 'Error: Highest state is degenerate:'
WRITE(6,*) 'ikpt, jsp: ', ikpt, jsp
WRITE(6,*) 'highestState(ikpt,jspin): ', highestState(ikpt,jspin)
WRITE(6,*) 'results%eig(highestState(ikpt,jspin),ikpt,jsp): ', results%eig(highestState(ikpt,jspin),ikpt,jsp)
WRITE(6,*) 'results%eig(highestState(ikpt,jspin)-1,ikpt,jsp): ', results%eig(highestState(ikpt,jspin)-1,ikpt,jsp)
WRITE(oUnit,*) 'Error: Highest state is degenerate:'
WRITE(oUnit,*) 'ikpt, jsp: ', ikpt, jsp
WRITE(oUnit,*) 'highestState(ikpt,jspin): ', highestState(ikpt,jspin)
WRITE(oUnit,*) 'results%eig(highestState(ikpt,jspin),ikpt,jsp): ', results%eig(highestState(ikpt,jspin),ikpt,jsp)
WRITE(oUnit,*) 'results%eig(highestState(ikpt,jspin)-1,ikpt,jsp): ', results%eig(highestState(ikpt,jspin)-1,ikpt,jsp)
CALL juDFT_error('Highest state is degenerate', calledby = 'rdmft')
END IF
END DO
......@@ -832,7 +832,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
END DO
! Output
WRITE(6,'(a,f20.10,a)') 'RDMFT energy: ', rdmftEnergy, ' Htr'
WRITE(oUnit,'(a,f20.10,a)') 'RDMFT energy: ', rdmftEnergy, ' Htr'
CALL openXMLElementPoly('rdmft',(/'energy'/),(/rdmftEnergy/))
DO ispin = 1, fi%input%jspins
isp = MERGE(1,ispin,fi%noco%l_noco)
......
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